[11,16-Diacetyloxy-13-(furan-3-yl)-10-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-5-(2-methylbutanoyloxy)-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-4-yl] pyridine-3-carboxylate

Details

• Internal ID: 474881e2-76a8-43e2-9746-eb5379c9a03c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: [11,16-diacetyloxy-13-(furan-3-yl)-10-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-5-(2-methylbutanoyloxy)-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-4-yl] pyridine-3-carboxylate
• SMILES (Canonical): CCC(C)C(=O)OC1C(C2C(C(C1(C)C)CC(=O)OC)(C(=O)C3(C(C4(C(OC(=O)C(C4(C35CO5)O2)OC(=O)C)C6=COC=C6)C)OC(=O)C)O)C)OC(=O)C7=CN=CC=C7
• SMILES (Isomeric): CCC(C)C(=O)OC1C(C2C(C(C1(C)C)CC(=O)OC)(C(=O)C3(C(C4(C(OC(=O)C(C4(C35CO5)O2)OC(=O)C)C6=COC=C6)C)OC(=O)C)O)C)OC(=O)C7=CN=CC=C7
• InChI: InChI=1S/C42H49NO17/c1-10-20(2)32(47)59-29-27(57-33(48)23-12-11-14-43-17-23)30-38(7,25(37(29,5)6)16-26(46)52-9)35(50)41(51)36(56-22(4)45)39(8)28(24-13-15-53-18-24)58-34(49)31(55-21(3)44)42(39,60-30)40(41)19-54-40/h11-15,17-18,20,25,27-31,36,51H,10,16,19H2,1-9H3
• InChI Key: UQJOIFYZDKGEAN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₉NO₁₇
• Molecular Weight: 839.80 g/mol
• Exact Mass: 839.30004909 g/mol
• Topological Polar Surface Area (TPSA): 243.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.77
• H-Bond Acceptor: 18
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9546	95.46%
Caco-2	-	0.8475	84.75%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6263	62.63%
OATP2B1 inhibitior	-	0.7204	72.04%
OATP1B1 inhibitior	-	0.3167	31.67%
OATP1B3 inhibitior	+	0.8413	84.13%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9875	98.75%
P-glycoprotein inhibitior	+	0.8176	81.76%
P-glycoprotein substrate	+	0.7754	77.54%
CYP3A4 substrate	+	0.7244	72.44%
CYP2C9 substrate	+	0.5919	59.19%
CYP2D6 substrate	-	0.8671	86.71%
CYP3A4 inhibition	+	0.7372	73.72%
CYP2C9 inhibition	-	0.6251	62.51%
CYP2C19 inhibition	-	0.6616	66.16%
CYP2D6 inhibition	-	0.9274	92.74%
CYP1A2 inhibition	-	0.7458	74.58%
CYP2C8 inhibition	+	0.8558	85.58%
CYP inhibitory promiscuity	-	0.5587	55.87%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5509	55.09%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.9025	90.25%
Skin irritation	-	0.8008	80.08%
Skin corrosion	-	0.9342	93.42%
Ames mutagenesis	-	0.6537	65.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.3724	37.24%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.5599	55.99%
skin sensitisation	-	0.8461	84.61%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.6551	65.51%
Acute Oral Toxicity (c)	III	0.4533	45.33%
Estrogen receptor binding	+	0.7819	78.19%
Androgen receptor binding	+	0.7698	76.98%
Thyroid receptor binding	+	0.6535	65.35%
Glucocorticoid receptor binding	+	0.7803	78.03%
Aromatase binding	+	0.6291	62.91%
PPAR gamma	+	0.7632	76.32%
Honey bee toxicity	-	0.6804	68.04%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9241	92.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.40%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.60%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	97.90%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.27%	94.45%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	96.10%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.51%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.76%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	92.88%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.16%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.41%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.99%	94.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.62%	89.34%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.26%	91.07%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.71%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.66%	89.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.60%	95.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.07%	92.62%
CHEMBL2535	P11166	Glucose transporter	85.98%	98.75%
CHEMBL202	P00374	Dihydrofolate reductase	85.61%	89.92%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.51%	95.71%
CHEMBL2094128	P24941	Cyclin-dependent kinase 2/cyclin A	83.64%	97.25%
CHEMBL5028	O14672	ADAM10	83.58%	97.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.58%	92.88%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.36%	95.89%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.99%	95.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.53%	96.00%
CHEMBL4208	P20618	Proteasome component C5	82.51%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.92%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.27%	91.24%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	81.04%	89.44%

Plants that contains it

• Ekebergia capensis

Cross-Links

• PubChem: 162989140
• LOTUS: LTS0153469
• wikiData: Q105277288